ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate

C35H35N5O6S — CID 67086092

IUPACethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCc1cc(OC(C)C)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C(=O)NC4CC4)cc23)c1
InChIInChI=1S/C35H35N5O6S/c1-4-45-35(42)29-11-8-14-36-32(29)37-19-23-15-24(17-27(16-23)46-22(2)3)31-21-40(47(43,44)28-9-6-5-7-10-28)33-30(31)18-25(20-38-33)34(41)39-26-12-13-26/h5-11,14-18,20-22,26H,4,12-13,19H2,1-3H3,(H,36,37)(H,39,41)
InChIKeyNCISISXLYPFMTN-UHFFFAOYSA-N
MW653.76 g/mol
LogP5.80
Rot. Bonds12

About ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate

ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate (PubChem CID 67086092) has the molecular formula C35H35N5O6S and a molecular weight of 653.76 g/mol. Its IUPAC name is ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate
PubChem CID67086092
Molecular FormulaC35H35N5O6S
Molecular Weight653.76 g/mol
Exact Mass653.23
IUPAC Nameethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCc1cc(OC(C)C)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C(=O)NC4CC4)cc23)c1
InChIInChI=1S/C35H35N5O6S/c1-4-45-35(42)29-11-8-14-36-32(29)37-19-23-15-24(17-27(16-23)46-22(2)3)31-21-40(47(43,44)28-9-6-5-7-10-28)33-30(31)18-25(20-38-33)34(41)39-26-12-13-26/h5-11,14-18,20-22,26H,4,12-13,19H2,1-3H3,(H,36,37)(H,39,41)
InChIKeyNCISISXLYPFMTN-UHFFFAOYSA-N
XLogP5.80
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate (CID 67086092) is ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1NCc1cc(OC(C)C)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C(=O)NC4CC4)cc23)c1.
What is the InChIKey of ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate?
The InChIKey is NCISISXLYPFMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O6S/c1-4-45-35(42)29-11-8-14-36-32(29)37-19-23-15-24(17-27(16-23)46-22(2)3)31-21-40(47(43,44)28-9-6-5-7-10-28)33-30(31)18-25(20-38-33)34(41)39-26-12-13-26/h5-11,14-18,20-22,26H,4,12-13,19H2,1-3H3,(H,36,37)(H,39,41).
What are the key properties of ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate?
ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate has a molecular weight of 653.76 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[1-(benzenesulfonyl)-5-(cyclopropylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]-5-propan-2-yloxyphenyl]methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 67086092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).